[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate

C35H57ClN6O7 — CID 118729724

IUPAC[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate
SMILESCCN(CC)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIInChI=1S/C35H57ClN6O7/c1-10-42(11-2)34(47)28(18-24-12-14-25(36)15-13-24)40-32(45)27(16-20(3)4)39-33(46)30(22(7)8)41-31(44)26(37)19-49-35(48)29(17-21(5)6)38-23(9)43/h12-15,20-22,26-30H,10-11,16-19,37H2,1-9H3,(H,38,43)(H,39,46)(H,40,45)(H,41,44)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyHUDARNPNSOCCJN-IIZANFQQSA-N
MW709.33 g/mol
LogP2.33
Rot. Bonds20

About [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate

[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate (PubChem CID 118729724) has the molecular formula C35H57ClN6O7 and a molecular weight of 709.33 g/mol. Its IUPAC name is [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate
PubChem CID118729724
Molecular FormulaC35H57ClN6O7
Molecular Weight709.33 g/mol
Exact Mass708.40
IUPAC Name[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate
SMILESCCN(CC)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIInChI=1S/C35H57ClN6O7/c1-10-42(11-2)34(47)28(18-24-12-14-25(36)15-13-24)40-32(45)27(16-20(3)4)39-33(46)30(22(7)8)41-31(44)26(37)19-49-35(48)29(17-21(5)6)38-23(9)43/h12-15,20-22,26-30H,10-11,16-19,37H2,1-9H3,(H,38,43)(H,39,46)(H,40,45)(H,41,44)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyHUDARNPNSOCCJN-IIZANFQQSA-N
XLogP2.33
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.33
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate?
The IUPAC name of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate (CID 118729724) is [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate.
What is the SMILES notation for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate?
The canonical SMILES for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate is CCN(CC)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C.
What is the InChIKey of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate?
The InChIKey is HUDARNPNSOCCJN-IIZANFQQSA-N. The full InChI is InChI=1S/C35H57ClN6O7/c1-10-42(11-2)34(47)28(18-24-12-14-25(36)15-13-24)40-32(45)27(16-20(3)4)39-33(46)30(22(7)8)41-31(44)26(37)19-49-35(48)29(17-21(5)6)38-23(9)43/h12-15,20-22,26-30H,10-11,16-19,37H2,1-9H3,(H,38,43)(H,39,46)(H,40,45)(H,41,44)/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate?
[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate has a molecular weight of 709.33 g/mol, XLogP of 2.33, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-2-acetamido-4-methylpentanoate is sourced from PubChem (CID 118729724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).